logo   logo
logo Search | Help | MolPaint | Roadmap | Credits | Feedback


IFLAB-ZINC05154810

 MMsINC code: MMs02076566
Type: Neutral
Formula: C14H16N2OS
SMILES:   S(C(CC)C)C=1NC(=O)C=C(N=1)c1ccccc1
InChI:   InChI=1/C14H16N2OS/c1-3-10(2)18-14-15-12(9-13(17)16-14)11-7-5-4-6-8-11/h4-10H,3H2,1-2H3,(H,15,16,17)/t10-/m0/s1

Download   format file 
Similarity to PDB ligands  
This browser does not support Java Applets.
Get the latest Java Plug-in here.
download 2D Mol File



download 3D Mol File

Potential Energy
Epot(MMFF94)=22.1058 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 260.361 g/mol  logS: -4.63733  SlogP: 3.045  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0674552  Sterimol/B1: 2.31822  Sterimol/B2: 4.34099  Sterimol/B3: 4.99057
  Sterimol/B4: 6.90513  Sterimol/L: 14.1819 
 
 Surface and Volume Properties
  Accessible surface: 481.274  Positive charged surface: 274.993  Negative charged surface: 206.281  Volume: 255.25
  Hydrophobic surface: 333.735  Hydrophilic surface: 147.539
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 1
  search links for this molecule:  
   

Ions/Tautomers related molecules: no related molecules available.